For BMRB entry 18999: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.870 0.291 RESID 2 (I): H 9.119 9.119 8.134 0.985 RESID 3 (A): HA 4.996 4.996 4.124 0.872 RESID 3 (A): H 8.456 8.456 8.172 0.284 RESID 4 (H): HA 3.941 3.941 4.225 -0.284 RESID 4 (H): H 8.397 8.397 7.980 0.417 RESID 5 (Y): HA 4.819 4.819 3.957 0.862 RESID 5 (Y): H 7.986 7.986 8.464 -0.478 RESID 6 (G): H 8.644 8.644 7.496 1.148 RESID 7 (K): HA 4.259 4.259 4.735 -0.476 RESID 7 (K): H 8.343 8.343 8.374 -0.031 RESID 8 (C): HA 4.849 4.849 4.590 0.259 RESID 8 (C): H 8.496 8.496 8.584 -0.088 RESID 9 (D): HA 5.022 5.022 4.388 0.634 RESID 9 (D): H 8.434 8.434 7.617 0.817 RESID 10 (G): H 8.437 8.437 8.697 -0.260 RESID 11 (I): HA 4.132 4.132 3.658 0.474 RESID 11 (I): H 8.348 8.348 8.036 0.312 RESID 12 (I): HA 4.655 4.655 4.263 0.392 RESID 12 (I): H 8.123 8.123 7.810 0.313 RESID 13 (N): HA 3.714 3.714 4.790 -1.076 RESID 13 (N): H 9.607 9.607 8.003 1.604 RESID 14 (Q): HA 4.534 4.534 4.651 -0.117 RESID 14 (Q): H 8.644 8.644 8.553 0.091 RESID 15 (C): HA 4.877 4.877 4.417 0.460 RESID 15 (C): H 8.744 8.744 8.495 0.249 RESID 16 (C): HA 4.621 4.621 4.172 0.449 RESID 16 (C): H 10.077 10.077 8.556 1.521 RESID 17 (D): HA 5.534 5.534 4.845 0.689 RESID 17 (D): H 8.683 8.683 7.958 0.725 RESID 19 (W): HA 4.740 4.740 4.500 0.240 RESID 19 (W): H 8.781 8.781 7.710 1.071 RESID 20 (L): HA 4.557 4.557 4.940 -0.383 RESID 20 (L): H 8.713 8.713 7.876 0.837 RESID 21 (C): HA 4.097 4.097 5.175 -1.078 RESID 21 (C): H 8.047 8.047 8.923 -0.876 RESID 22 (T): HA 4.434 4.434 4.201 0.233 RESID 22 (T): H 9.382 9.382 8.403 0.979 RESID 23 (P): HA 5.142 5.142 4.692 0.450 RESID 24 (P): HA 3.976 3.976 4.436 -0.460 RESID 25 (I): HA 5.364 5.364 4.296 1.068 RESID 25 (I): H 7.997 7.997 8.091 -0.094 RESID 26 (I): HA 4.389 4.389 4.242 0.147 RESID 26 (I): H 7.824 7.824 7.791 0.033 RESID 27 (G): H 7.701 7.701 8.370 -0.669 RESID 28 (F): HA 5.485 5.485 4.951 0.534 RESID 28 (F): H 8.221 8.221 7.873 0.348 RESID 29 (C): HA 4.845 4.845 4.576 0.269 RESID 29 (C): H 8.885 8.885 8.356 0.529 N HA C CA CB H RESID 3 (A): ----- 0.872 ----- ----- ----- 0.284 RESID 4 (H): ----- -0.284 ----- ----- ----- 0.417 RESID 5 (Y): ----- 0.862 ----- ----- ----- -0.478 RESID 6 (G): ----- ----- ----- ----- ----- 1.148 RESID 7 (K): ----- -0.476 ----- ----- ----- -0.031 RESID 8 (C): ----- 0.259 ----- ----- ----- -0.088 RESID 9 (D): ----- 0.634 ----- ----- ----- 0.817 RESID 10 (G): ----- ----- ----- ----- ----- -0.260 RESID 11 (I): ----- 0.474 ----- ----- ----- 0.312 RESID 12 (I): ----- 0.392 ----- ----- ----- 0.313 RESID 13 (N): ----- -1.076 ----- ----- ----- 1.604 RESID 14 (Q): ----- -0.117 ----- ----- ----- 0.091 RESID 15 (C): ----- 0.460 ----- ----- ----- 0.249 RESID 16 (C): ----- 0.449 ----- ----- ----- 1.521 RESID 17 (D): ----- 0.689 ----- ----- ----- 0.725 RESID 19 (W): ----- 0.240 ----- ----- ----- 1.071 RESID 20 (L): ----- -0.383 ----- ----- ----- 0.837 RESID 21 (C): ----- -1.078 ----- ----- ----- -0.876 RESID 22 (T): ----- 0.233 ----- ----- ----- 0.979 RESID 23 (P): ----- 0.450 ----- ----- ----- ----- RESID 24 (P): ----- -0.460 ----- ----- ----- ----- RESID 25 (I): ----- 1.068 ----- ----- ----- -0.094 RESID 26 (I): ----- 0.147 ----- ----- ----- 0.033 RESID 27 (G): ----- ----- ----- ----- ----- -0.669 RESID 28 (F): ----- 0.534 ----- ----- ----- 0.348 RESID 29 (C): ----- 0.269 ----- ----- ----- 0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 30 Average Difference: -0.200 +/- 0.521 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.738 ppm Count: 25 Average Difference: -0.391 +/- 0.639 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.864 0.297 RESID 2 (I): H 9.119 9.119 8.077 1.042 RESID 3 (A): HA 4.996 4.996 4.197 0.799 RESID 3 (A): H 8.456 8.456 8.182 0.274 RESID 4 (H): HA 3.941 3.941 4.287 -0.346 RESID 4 (H): H 8.397 8.397 8.205 0.192 RESID 5 (Y): HA 4.819 4.819 4.343 0.476 RESID 5 (Y): H 7.986 7.986 8.642 -0.656 RESID 6 (G): H 8.644 8.644 7.701 0.943 RESID 7 (K): HA 4.259 4.259 4.328 -0.069 RESID 7 (K): H 8.343 8.343 8.397 -0.054 RESID 8 (C): HA 4.849 4.849 4.558 0.291 RESID 8 (C): H 8.496 8.496 8.918 -0.422 RESID 9 (D): HA 5.022 5.022 4.396 0.626 RESID 9 (D): H 8.434 8.434 7.511 0.923 RESID 10 (G): H 8.437 8.437 8.491 -0.054 RESID 11 (I): HA 4.132 4.132 3.650 0.482 RESID 11 (I): H 8.348 8.348 8.186 0.162 RESID 12 (I): HA 4.655 4.655 4.259 0.396 RESID 12 (I): H 8.123 8.123 7.816 0.307 RESID 13 (N): HA 3.714 3.714 4.781 -1.067 RESID 13 (N): H 9.607 9.607 7.957 1.649 RESID 14 (Q): HA 4.534 4.534 4.657 -0.123 RESID 14 (Q): H 8.644 8.644 8.557 0.087 RESID 15 (C): HA 4.877 4.877 4.397 0.480 RESID 15 (C): H 8.744 8.744 8.537 0.207 RESID 16 (C): HA 4.621 4.621 4.219 0.402 RESID 16 (C): H 10.077 10.077 8.722 1.355 RESID 17 (D): HA 5.534 5.534 4.812 0.722 RESID 17 (D): H 8.683 8.683 7.597 1.086 RESID 19 (W): HA 4.740 4.740 4.495 0.245 RESID 19 (W): H 8.781 8.781 7.949 0.832 RESID 20 (L): HA 4.557 4.557 4.693 -0.136 RESID 20 (L): H 8.713 8.713 7.807 0.906 RESID 21 (C): HA 4.097 4.097 5.157 -1.060 RESID 21 (C): H 8.047 8.047 8.918 -0.871 RESID 22 (T): HA 4.434 4.434 4.320 0.114 RESID 22 (T): H 9.382 9.382 8.483 0.899 RESID 23 (P): HA 5.142 5.142 4.663 0.479 RESID 24 (P): HA 3.976 3.976 4.435 -0.459 RESID 25 (I): HA 5.364 5.364 4.418 0.946 RESID 25 (I): H 7.997 7.997 7.911 0.086 RESID 26 (I): HA 4.389 4.389 4.033 0.356 RESID 26 (I): H 7.824 7.824 7.612 0.212 RESID 27 (G): H 7.701 7.701 8.281 -0.580 RESID 28 (F): HA 5.485 5.485 4.776 0.709 RESID 28 (F): H 8.221 8.221 7.681 0.540 RESID 29 (C): HA 4.845 4.845 4.711 0.134 RESID 29 (C): H 8.885 8.885 8.679 0.206 N HA C CA CB H RESID 3 (A): ----- 0.799 ----- ----- ----- 0.274 RESID 4 (H): ----- -0.346 ----- ----- ----- 0.192 RESID 5 (Y): ----- 0.476 ----- ----- ----- -0.656 RESID 6 (G): ----- ----- ----- ----- ----- 0.943 RESID 7 (K): ----- -0.069 ----- ----- ----- -0.054 RESID 8 (C): ----- 0.291 ----- ----- ----- -0.422 RESID 9 (D): ----- 0.626 ----- ----- ----- 0.923 RESID 10 (G): ----- ----- ----- ----- ----- -0.054 RESID 11 (I): ----- 0.482 ----- ----- ----- 0.162 RESID 12 (I): ----- 0.396 ----- ----- ----- 0.307 RESID 13 (N): ----- -1.067 ----- ----- ----- 1.649 RESID 14 (Q): ----- -0.123 ----- ----- ----- 0.087 RESID 15 (C): ----- 0.480 ----- ----- ----- 0.207 RESID 16 (C): ----- 0.402 ----- ----- ----- 1.355 RESID 17 (D): ----- 0.722 ----- ----- ----- 1.086 RESID 19 (W): ----- 0.245 ----- ----- ----- 0.832 RESID 20 (L): ----- -0.136 ----- ----- ----- 0.906 RESID 21 (C): ----- -1.060 ----- ----- ----- -0.871 RESID 22 (T): ----- 0.114 ----- ----- ----- 0.899 RESID 23 (P): ----- 0.479 ----- ----- ----- ----- RESID 24 (P): ----- -0.459 ----- ----- ----- ----- RESID 25 (I): ----- 0.946 ----- ----- ----- 0.086 RESID 26 (I): ----- 0.356 ----- ----- ----- 0.212 RESID 27 (G): ----- ----- ----- ----- ----- -0.580 RESID 28 (F): ----- 0.709 ----- ----- ----- 0.540 RESID 29 (C): ----- 0.134 ----- ----- ----- 0.206 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 30 Average Difference: -0.215 +/- 0.492 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 25 Average Difference: -0.371 +/- 0.640 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.910 0.251 RESID 2 (I): H 9.119 9.119 8.130 0.989 RESID 3 (A): HA 4.996 4.996 4.227 0.769 RESID 3 (A): H 8.456 8.456 8.225 0.231 RESID 4 (H): HA 3.941 3.941 4.281 -0.340 RESID 4 (H): H 8.397 8.397 8.150 0.247 RESID 5 (Y): HA 4.819 4.819 4.273 0.546 RESID 5 (Y): H 7.986 7.986 8.593 -0.607 RESID 6 (G): H 8.644 8.644 7.675 0.969 RESID 7 (K): HA 4.259 4.259 4.310 -0.051 RESID 7 (K): H 8.343 8.343 8.342 0.001 RESID 8 (C): HA 4.849 4.849 4.542 0.307 RESID 8 (C): H 8.496 8.496 8.864 -0.368 RESID 9 (D): HA 5.022 5.022 4.380 0.642 RESID 9 (D): H 8.434 8.434 7.515 0.919 RESID 10 (G): H 8.437 8.437 8.718 -0.281 RESID 11 (I): HA 4.132 4.132 3.702 0.430 RESID 11 (I): H 8.348 8.348 7.947 0.401 RESID 12 (I): HA 4.655 4.655 4.192 0.463 RESID 12 (I): H 8.123 8.123 7.784 0.339 RESID 13 (N): HA 3.714 3.714 4.803 -1.089 RESID 13 (N): H 9.607 9.607 7.997 1.610 RESID 14 (Q): HA 4.534 4.534 4.664 -0.130 RESID 14 (Q): H 8.644 8.644 8.578 0.066 RESID 15 (C): HA 4.877 4.877 4.430 0.447 RESID 15 (C): H 8.744 8.744 8.554 0.190 RESID 16 (C): HA 4.621 4.621 4.281 0.340 RESID 16 (C): H 10.077 10.077 8.850 1.227 RESID 17 (D): HA 5.534 5.534 4.841 0.693 RESID 17 (D): H 8.683 8.683 7.637 1.046 RESID 19 (W): HA 4.740 4.740 4.470 0.270 RESID 19 (W): H 8.781 8.781 7.623 1.158 RESID 20 (L): HA 4.557 4.557 4.740 -0.183 RESID 20 (L): H 8.713 8.713 8.245 0.468 RESID 21 (C): HA 4.097 4.097 4.980 -0.883 RESID 21 (C): H 8.047 8.047 8.984 -0.937 RESID 22 (T): HA 4.434 4.434 4.297 0.137 RESID 22 (T): H 9.382 9.382 8.469 0.913 RESID 23 (P): HA 5.142 5.142 4.640 0.502 RESID 24 (P): HA 3.976 3.976 4.381 -0.405 RESID 25 (I): HA 5.364 5.364 4.239 1.125 RESID 25 (I): H 7.997 7.997 7.539 0.458 RESID 26 (I): HA 4.389 4.389 3.893 0.496 RESID 26 (I): H 7.824 7.824 7.750 0.074 RESID 27 (G): H 7.701 7.701 8.114 -0.413 RESID 28 (F): HA 5.485 5.485 4.721 0.764 RESID 28 (F): H 8.221 8.221 7.614 0.607 RESID 29 (C): HA 4.845 4.845 4.597 0.248 RESID 29 (C): H 8.885 8.885 8.568 0.317 N HA C CA CB H RESID 3 (A): ----- 0.769 ----- ----- ----- 0.231 RESID 4 (H): ----- -0.340 ----- ----- ----- 0.247 RESID 5 (Y): ----- 0.546 ----- ----- ----- -0.607 RESID 6 (G): ----- ----- ----- ----- ----- 0.969 RESID 7 (K): ----- -0.051 ----- ----- ----- 0.001 RESID 8 (C): ----- 0.307 ----- ----- ----- -0.368 RESID 9 (D): ----- 0.642 ----- ----- ----- 0.919 RESID 10 (G): ----- ----- ----- ----- ----- -0.281 RESID 11 (I): ----- 0.430 ----- ----- ----- 0.401 RESID 12 (I): ----- 0.463 ----- ----- ----- 0.339 RESID 13 (N): ----- -1.089 ----- ----- ----- 1.610 RESID 14 (Q): ----- -0.130 ----- ----- ----- 0.066 RESID 15 (C): ----- 0.447 ----- ----- ----- 0.190 RESID 16 (C): ----- 0.340 ----- ----- ----- 1.227 RESID 17 (D): ----- 0.693 ----- ----- ----- 1.046 RESID 19 (W): ----- 0.270 ----- ----- ----- 1.158 RESID 20 (L): ----- -0.183 ----- ----- ----- 0.468 RESID 21 (C): ----- -0.883 ----- ----- ----- -0.937 RESID 22 (T): ----- 0.137 ----- ----- ----- 0.913 RESID 23 (P): ----- 0.502 ----- ----- ----- ----- RESID 24 (P): ----- -0.405 ----- ----- ----- ----- RESID 25 (I): ----- 1.125 ----- ----- ----- 0.458 RESID 26 (I): ----- 0.496 ----- ----- ----- 0.074 RESID 27 (G): ----- ----- ----- ----- ----- -0.413 RESID 28 (F): ----- 0.764 ----- ----- ----- 0.607 RESID 29 (C): ----- 0.248 ----- ----- ----- 0.317 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.538 ppm Count: 30 Average Difference: -0.239 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 25 Average Difference: -0.385 +/- 0.625 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.742 0.419 RESID 2 (I): H 9.119 9.119 8.131 0.988 RESID 3 (A): HA 4.996 4.996 4.180 0.816 RESID 3 (A): H 8.456 8.456 8.193 0.263 RESID 4 (H): HA 3.941 3.941 4.283 -0.342 RESID 4 (H): H 8.397 8.397 8.473 -0.076 RESID 5 (Y): HA 4.819 4.819 4.189 0.630 RESID 5 (Y): H 7.986 7.986 8.281 -0.295 RESID 6 (G): H 8.644 8.644 7.734 0.910 RESID 7 (K): HA 4.259 4.259 4.606 -0.347 RESID 7 (K): H 8.343 8.343 8.281 0.062 RESID 8 (C): HA 4.849 4.849 4.590 0.259 RESID 8 (C): H 8.496 8.496 8.706 -0.210 RESID 9 (D): HA 5.022 5.022 4.404 0.618 RESID 9 (D): H 8.434 8.434 7.538 0.896 RESID 10 (G): H 8.437 8.437 8.598 -0.161 RESID 11 (I): HA 4.132 4.132 3.670 0.462 RESID 11 (I): H 8.348 8.348 8.183 0.165 RESID 12 (I): HA 4.655 4.655 4.142 0.513 RESID 12 (I): H 8.123 8.123 7.848 0.275 RESID 13 (N): HA 3.714 3.714 4.790 -1.076 RESID 13 (N): H 9.607 9.607 7.985 1.622 RESID 14 (Q): HA 4.534 4.534 4.644 -0.110 RESID 14 (Q): H 8.644 8.644 8.560 0.084 RESID 15 (C): HA 4.877 4.877 4.372 0.505 RESID 15 (C): H 8.744 8.744 8.509 0.235 RESID 16 (C): HA 4.621 4.621 4.082 0.539 RESID 16 (C): H 10.077 10.077 8.629 1.448 RESID 17 (D): HA 5.534 5.534 4.798 0.736 RESID 17 (D): H 8.683 8.683 7.806 0.877 RESID 19 (W): HA 4.740 4.740 4.401 0.339 RESID 19 (W): H 8.781 8.781 7.941 0.840 RESID 20 (L): HA 4.557 4.557 4.774 -0.217 RESID 20 (L): H 8.713 8.713 7.949 0.764 RESID 21 (C): HA 4.097 4.097 5.124 -1.027 RESID 21 (C): H 8.047 8.047 8.817 -0.770 RESID 22 (T): HA 4.434 4.434 4.283 0.151 RESID 22 (T): H 9.382 9.382 8.531 0.851 RESID 23 (P): HA 5.142 5.142 4.694 0.448 RESID 24 (P): HA 3.976 3.976 4.380 -0.404 RESID 25 (I): HA 5.364 5.364 4.159 1.205 RESID 25 (I): H 7.997 7.997 7.574 0.423 RESID 26 (I): HA 4.389 4.389 3.923 0.466 RESID 26 (I): H 7.824 7.824 7.832 -0.008 RESID 27 (G): H 7.701 7.701 8.141 -0.440 RESID 28 (F): HA 5.485 5.485 4.970 0.515 RESID 28 (F): H 8.221 8.221 7.609 0.612 RESID 29 (C): HA 4.845 4.845 4.699 0.146 RESID 29 (C): H 8.885 8.885 8.981 -0.096 N HA C CA CB H RESID 3 (A): ----- 0.816 ----- ----- ----- 0.263 RESID 4 (H): ----- -0.342 ----- ----- ----- -0.076 RESID 5 (Y): ----- 0.630 ----- ----- ----- -0.295 RESID 6 (G): ----- ----- ----- ----- ----- 0.910 RESID 7 (K): ----- -0.347 ----- ----- ----- 0.062 RESID 8 (C): ----- 0.259 ----- ----- ----- -0.210 RESID 9 (D): ----- 0.618 ----- ----- ----- 0.896 RESID 10 (G): ----- ----- ----- ----- ----- -0.161 RESID 11 (I): ----- 0.462 ----- ----- ----- 0.165 RESID 12 (I): ----- 0.513 ----- ----- ----- 0.275 RESID 13 (N): ----- -1.076 ----- ----- ----- 1.622 RESID 14 (Q): ----- -0.110 ----- ----- ----- 0.084 RESID 15 (C): ----- 0.505 ----- ----- ----- 0.235 RESID 16 (C): ----- 0.539 ----- ----- ----- 1.448 RESID 17 (D): ----- 0.736 ----- ----- ----- 0.877 RESID 19 (W): ----- 0.339 ----- ----- ----- 0.840 RESID 20 (L): ----- -0.217 ----- ----- ----- 0.764 RESID 21 (C): ----- -1.027 ----- ----- ----- -0.770 RESID 22 (T): ----- 0.151 ----- ----- ----- 0.851 RESID 23 (P): ----- 0.448 ----- ----- ----- ----- RESID 24 (P): ----- -0.404 ----- ----- ----- ----- RESID 25 (I): ----- 1.205 ----- ----- ----- 0.423 RESID 26 (I): ----- 0.466 ----- ----- ----- -0.008 RESID 27 (G): ----- ----- ----- ----- ----- -0.440 RESID 28 (F): ----- 0.515 ----- ----- ----- 0.612 RESID 29 (C): ----- 0.146 ----- ----- ----- -0.096 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.561 ppm Count: 30 Average Difference: -0.236 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 25 Average Difference: -0.370 +/- 0.593 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.869 0.292 RESID 2 (I): H 9.119 9.119 8.083 1.036 RESID 3 (A): HA 4.996 4.996 4.188 0.808 RESID 3 (A): H 8.456 8.456 8.192 0.264 RESID 4 (H): HA 3.941 3.941 4.284 -0.343 RESID 4 (H): H 8.397 8.397 8.135 0.262 RESID 5 (Y): HA 4.819 4.819 4.339 0.480 RESID 5 (Y): H 7.986 7.986 8.635 -0.649 RESID 6 (G): H 8.644 8.644 7.720 0.924 RESID 7 (K): HA 4.259 4.259 4.319 -0.060 RESID 7 (K): H 8.343 8.343 8.409 -0.066 RESID 8 (C): HA 4.849 4.849 4.575 0.274 RESID 8 (C): H 8.496 8.496 8.826 -0.330 RESID 9 (D): HA 5.022 5.022 4.410 0.612 RESID 9 (D): H 8.434 8.434 7.512 0.922 RESID 10 (G): H 8.437 8.437 8.616 -0.179 RESID 11 (I): HA 4.132 4.132 3.644 0.488 RESID 11 (I): H 8.348 8.348 8.062 0.286 RESID 12 (I): HA 4.655 4.655 4.278 0.377 RESID 12 (I): H 8.123 8.123 7.686 0.437 RESID 13 (N): HA 3.714 3.714 4.756 -1.042 RESID 13 (N): H 9.607 9.607 8.016 1.591 RESID 14 (Q): HA 4.534 4.534 4.624 -0.090 RESID 14 (Q): H 8.644 8.644 8.582 0.062 RESID 15 (C): HA 4.877 4.877 4.402 0.475 RESID 15 (C): H 8.744 8.744 8.554 0.190 RESID 16 (C): HA 4.621 4.621 4.222 0.399 RESID 16 (C): H 10.077 10.077 8.722 1.355 RESID 17 (D): HA 5.534 5.534 4.813 0.721 RESID 17 (D): H 8.683 8.683 7.636 1.047 RESID 19 (W): HA 4.740 4.740 4.420 0.320 RESID 19 (W): H 8.781 8.781 7.883 0.898 RESID 20 (L): HA 4.557 4.557 4.921 -0.364 RESID 20 (L): H 8.713 8.713 7.750 0.963 RESID 21 (C): HA 4.097 4.097 5.113 -1.016 RESID 21 (C): H 8.047 8.047 8.889 -0.842 RESID 22 (T): HA 4.434 4.434 4.387 0.047 RESID 22 (T): H 9.382 9.382 8.592 0.790 RESID 23 (P): HA 5.142 5.142 4.697 0.445 RESID 24 (P): HA 3.976 3.976 4.436 -0.460 RESID 25 (I): HA 5.364 5.364 4.396 0.968 RESID 25 (I): H 7.997 7.997 8.002 -0.005 RESID 26 (I): HA 4.389 4.389 4.047 0.342 RESID 26 (I): H 7.824 7.824 7.840 -0.016 RESID 27 (G): H 7.701 7.701 8.273 -0.572 RESID 28 (F): HA 5.485 5.485 4.780 0.705 RESID 28 (F): H 8.221 8.221 7.669 0.552 RESID 29 (C): HA 4.845 4.845 4.732 0.113 RESID 29 (C): H 8.885 8.885 8.641 0.244 N HA C CA CB H RESID 3 (A): ----- 0.808 ----- ----- ----- 0.264 RESID 4 (H): ----- -0.343 ----- ----- ----- 0.262 RESID 5 (Y): ----- 0.480 ----- ----- ----- -0.649 RESID 6 (G): ----- ----- ----- ----- ----- 0.924 RESID 7 (K): ----- -0.060 ----- ----- ----- -0.066 RESID 8 (C): ----- 0.274 ----- ----- ----- -0.330 RESID 9 (D): ----- 0.612 ----- ----- ----- 0.922 RESID 10 (G): ----- ----- ----- ----- ----- -0.179 RESID 11 (I): ----- 0.488 ----- ----- ----- 0.286 RESID 12 (I): ----- 0.377 ----- ----- ----- 0.437 RESID 13 (N): ----- -1.042 ----- ----- ----- 1.591 RESID 14 (Q): ----- -0.090 ----- ----- ----- 0.062 RESID 15 (C): ----- 0.475 ----- ----- ----- 0.190 RESID 16 (C): ----- 0.399 ----- ----- ----- 1.355 RESID 17 (D): ----- 0.721 ----- ----- ----- 1.047 RESID 19 (W): ----- 0.320 ----- ----- ----- 0.898 RESID 20 (L): ----- -0.364 ----- ----- ----- 0.963 RESID 21 (C): ----- -1.016 ----- ----- ----- -0.842 RESID 22 (T): ----- 0.047 ----- ----- ----- 0.790 RESID 23 (P): ----- 0.445 ----- ----- ----- ----- RESID 24 (P): ----- -0.460 ----- ----- ----- ----- RESID 25 (I): ----- 0.968 ----- ----- ----- -0.005 RESID 26 (I): ----- 0.342 ----- ----- ----- -0.016 RESID 27 (G): ----- ----- ----- ----- ----- -0.572 RESID 28 (F): ----- 0.705 ----- ----- ----- 0.552 RESID 29 (C): ----- 0.113 ----- ----- ----- 0.244 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 30 Average Difference: -0.213 +/- 0.496 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.722 ppm Count: 25 Average Difference: -0.367 +/- 0.634 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.928 0.233 RESID 2 (I): H 9.119 9.119 8.182 0.937 RESID 3 (A): HA 4.996 4.996 4.428 0.568 RESID 3 (A): H 8.456 8.456 8.275 0.181 RESID 4 (H): HA 3.941 3.941 4.214 -0.273 RESID 4 (H): H 8.397 8.397 8.504 -0.107 RESID 5 (Y): HA 4.819 4.819 4.393 0.426 RESID 5 (Y): H 7.986 7.986 8.545 -0.559 RESID 6 (G): H 8.644 8.644 8.042 0.602 RESID 7 (K): HA 4.259 4.259 4.524 -0.265 RESID 7 (K): H 8.343 8.343 8.464 -0.121 RESID 8 (C): HA 4.849 4.849 4.493 0.356 RESID 8 (C): H 8.496 8.496 8.679 -0.183 RESID 9 (D): HA 5.022 5.022 4.426 0.596 RESID 9 (D): H 8.434 8.434 7.504 0.930 RESID 10 (G): H 8.437 8.437 8.567 -0.130 RESID 11 (I): HA 4.132 4.132 3.640 0.492 RESID 11 (I): H 8.348 8.348 8.053 0.295 RESID 12 (I): HA 4.655 4.655 4.211 0.444 RESID 12 (I): H 8.123 8.123 7.640 0.483 RESID 13 (N): HA 3.714 3.714 4.779 -1.065 RESID 13 (N): H 9.607 9.607 8.027 1.580 RESID 14 (Q): HA 4.534 4.534 4.713 -0.179 RESID 14 (Q): H 8.644 8.644 8.493 0.151 RESID 15 (C): HA 4.877 4.877 4.355 0.522 RESID 15 (C): H 8.744 8.744 8.541 0.203 RESID 16 (C): HA 4.621 4.621 4.190 0.431 RESID 16 (C): H 10.077 10.077 8.611 1.466 RESID 17 (D): HA 5.534 5.534 4.848 0.686 RESID 17 (D): H 8.683 8.683 7.827 0.856 RESID 19 (W): HA 4.740 4.740 4.525 0.215 RESID 19 (W): H 8.781 8.781 7.755 1.026 RESID 20 (L): HA 4.557 4.557 4.695 -0.138 RESID 20 (L): H 8.713 8.713 7.982 0.731 RESID 21 (C): HA 4.097 4.097 5.135 -1.038 RESID 21 (C): H 8.047 8.047 8.928 -0.881 RESID 22 (T): HA 4.434 4.434 4.228 0.206 RESID 22 (T): H 9.382 9.382 8.566 0.816 RESID 23 (P): HA 5.142 5.142 4.680 0.462 RESID 24 (P): HA 3.976 3.976 4.439 -0.463 RESID 25 (I): HA 5.364 5.364 4.401 0.963 RESID 25 (I): H 7.997 7.997 7.709 0.288 RESID 26 (I): HA 4.389 4.389 4.228 0.161 RESID 26 (I): H 7.824 7.824 7.769 0.055 RESID 27 (G): H 7.701 7.701 8.329 -0.628 RESID 28 (F): HA 5.485 5.485 4.941 0.544 RESID 28 (F): H 8.221 8.221 7.773 0.448 RESID 29 (C): HA 4.845 4.845 4.624 0.221 RESID 29 (C): H 8.885 8.885 8.694 0.191 N HA C CA CB H RESID 3 (A): ----- 0.568 ----- ----- ----- 0.181 RESID 4 (H): ----- -0.273 ----- ----- ----- -0.107 RESID 5 (Y): ----- 0.426 ----- ----- ----- -0.559 RESID 6 (G): ----- ----- ----- ----- ----- 0.602 RESID 7 (K): ----- -0.265 ----- ----- ----- -0.121 RESID 8 (C): ----- 0.356 ----- ----- ----- -0.183 RESID 9 (D): ----- 0.596 ----- ----- ----- 0.930 RESID 10 (G): ----- ----- ----- ----- ----- -0.130 RESID 11 (I): ----- 0.492 ----- ----- ----- 0.295 RESID 12 (I): ----- 0.444 ----- ----- ----- 0.483 RESID 13 (N): ----- -1.065 ----- ----- ----- 1.580 RESID 14 (Q): ----- -0.179 ----- ----- ----- 0.151 RESID 15 (C): ----- 0.522 ----- ----- ----- 0.203 RESID 16 (C): ----- 0.431 ----- ----- ----- 1.466 RESID 17 (D): ----- 0.686 ----- ----- ----- 0.856 RESID 19 (W): ----- 0.215 ----- ----- ----- 1.026 RESID 20 (L): ----- -0.138 ----- ----- ----- 0.731 RESID 21 (C): ----- -1.038 ----- ----- ----- -0.881 RESID 22 (T): ----- 0.206 ----- ----- ----- 0.816 RESID 23 (P): ----- 0.462 ----- ----- ----- ----- RESID 24 (P): ----- -0.463 ----- ----- ----- ----- RESID 25 (I): ----- 0.963 ----- ----- ----- 0.288 RESID 26 (I): ----- 0.161 ----- ----- ----- 0.055 RESID 27 (G): ----- ----- ----- ----- ----- -0.628 RESID 28 (F): ----- 0.544 ----- ----- ----- 0.448 RESID 29 (C): ----- 0.221 ----- ----- ----- 0.191 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 30 Average Difference: -0.192 +/- 0.485 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.694 ppm Count: 25 Average Difference: -0.345 +/- 0.614 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.775 0.386 RESID 2 (I): H 9.119 9.119 8.270 0.849 RESID 3 (A): HA 4.996 4.996 4.173 0.823 RESID 3 (A): H 8.456 8.456 8.152 0.304 RESID 4 (H): HA 3.941 3.941 4.311 -0.370 RESID 4 (H): H 8.397 8.397 8.308 0.089 RESID 5 (Y): HA 4.819 4.819 4.152 0.667 RESID 5 (Y): H 7.986 7.986 8.265 -0.279 RESID 6 (G): H 8.644 8.644 7.707 0.937 RESID 7 (K): HA 4.259 4.259 4.638 -0.379 RESID 7 (K): H 8.343 8.343 8.355 -0.012 RESID 8 (C): HA 4.849 4.849 4.537 0.312 RESID 8 (C): H 8.496 8.496 8.519 -0.023 RESID 9 (D): HA 5.022 5.022 4.397 0.625 RESID 9 (D): H 8.434 8.434 7.529 0.905 RESID 10 (G): H 8.437 8.437 8.335 0.102 RESID 11 (I): HA 4.132 4.132 3.652 0.480 RESID 11 (I): H 8.348 8.348 8.179 0.169 RESID 12 (I): HA 4.655 4.655 4.188 0.467 RESID 12 (I): H 8.123 8.123 7.792 0.331 RESID 13 (N): HA 3.714 3.714 4.808 -1.094 RESID 13 (N): H 9.607 9.607 8.049 1.558 RESID 14 (Q): HA 4.534 4.534 4.645 -0.111 RESID 14 (Q): H 8.644 8.644 8.562 0.082 RESID 15 (C): HA 4.877 4.877 4.357 0.520 RESID 15 (C): H 8.744 8.744 8.548 0.196 RESID 16 (C): HA 4.621 4.621 4.106 0.515 RESID 16 (C): H 10.077 10.077 8.647 1.430 RESID 17 (D): HA 5.534 5.534 4.827 0.707 RESID 17 (D): H 8.683 8.683 7.873 0.810 RESID 19 (W): HA 4.740 4.740 4.409 0.331 RESID 19 (W): H 8.781 8.781 7.912 0.869 RESID 20 (L): HA 4.557 4.557 4.782 -0.225 RESID 20 (L): H 8.713 8.713 8.112 0.601 RESID 21 (C): HA 4.097 4.097 5.213 -1.116 RESID 21 (C): H 8.047 8.047 8.814 -0.767 RESID 22 (T): HA 4.434 4.434 4.262 0.172 RESID 22 (T): H 9.382 9.382 8.545 0.837 RESID 23 (P): HA 5.142 5.142 4.692 0.450 RESID 24 (P): HA 3.976 3.976 4.381 -0.405 RESID 25 (I): HA 5.364 5.364 4.281 1.083 RESID 25 (I): H 7.997 7.997 7.561 0.436 RESID 26 (I): HA 4.389 4.389 3.894 0.495 RESID 26 (I): H 7.824 7.824 7.733 0.091 RESID 27 (G): H 7.701 7.701 8.092 -0.391 RESID 28 (F): HA 5.485 5.485 5.288 0.197 RESID 28 (F): H 8.221 8.221 7.892 0.329 RESID 29 (C): HA 4.845 4.845 4.575 0.270 RESID 29 (C): H 8.885 8.885 8.765 0.120 N HA C CA CB H RESID 3 (A): ----- 0.823 ----- ----- ----- 0.304 RESID 4 (H): ----- -0.370 ----- ----- ----- 0.089 RESID 5 (Y): ----- 0.667 ----- ----- ----- -0.279 RESID 6 (G): ----- ----- ----- ----- ----- 0.937 RESID 7 (K): ----- -0.379 ----- ----- ----- -0.012 RESID 8 (C): ----- 0.312 ----- ----- ----- -0.023 RESID 9 (D): ----- 0.625 ----- ----- ----- 0.905 RESID 10 (G): ----- ----- ----- ----- ----- 0.102 RESID 11 (I): ----- 0.480 ----- ----- ----- 0.169 RESID 12 (I): ----- 0.467 ----- ----- ----- 0.331 RESID 13 (N): ----- -1.094 ----- ----- ----- 1.558 RESID 14 (Q): ----- -0.111 ----- ----- ----- 0.082 RESID 15 (C): ----- 0.520 ----- ----- ----- 0.196 RESID 16 (C): ----- 0.515 ----- ----- ----- 1.430 RESID 17 (D): ----- 0.707 ----- ----- ----- 0.810 RESID 19 (W): ----- 0.331 ----- ----- ----- 0.869 RESID 20 (L): ----- -0.225 ----- ----- ----- 0.601 RESID 21 (C): ----- -1.116 ----- ----- ----- -0.767 RESID 22 (T): ----- 0.172 ----- ----- ----- 0.837 RESID 23 (P): ----- 0.450 ----- ----- ----- ----- RESID 24 (P): ----- -0.405 ----- ----- ----- ----- RESID 25 (I): ----- 1.083 ----- ----- ----- 0.436 RESID 26 (I): ----- 0.495 ----- ----- ----- 0.091 RESID 27 (G): ----- ----- ----- ----- ----- -0.391 RESID 28 (F): ----- 0.197 ----- ----- ----- 0.329 RESID 29 (C): ----- 0.270 ----- ----- ----- 0.120 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.547 ppm Count: 30 Average Difference: -0.209 +/- 0.515 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 25 Average Difference: -0.383 +/- 0.545 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.895 0.266 RESID 2 (I): H 9.119 9.119 8.156 0.963 RESID 3 (A): HA 4.996 4.996 4.180 0.816 RESID 3 (A): H 8.456 8.456 8.189 0.267 RESID 4 (H): HA 3.941 3.941 4.248 -0.307 RESID 4 (H): H 8.397 8.397 8.031 0.366 RESID 5 (Y): HA 4.819 4.819 3.903 0.916 RESID 5 (Y): H 7.986 7.986 8.346 -0.360 RESID 6 (G): H 8.644 8.644 7.843 0.801 RESID 7 (K): HA 4.259 4.259 4.704 -0.445 RESID 7 (K): H 8.343 8.343 8.448 -0.105 RESID 8 (C): HA 4.849 4.849 4.573 0.276 RESID 8 (C): H 8.496 8.496 8.716 -0.220 RESID 9 (D): HA 5.022 5.022 4.505 0.517 RESID 9 (D): H 8.434 8.434 7.576 0.858 RESID 10 (G): H 8.437 8.437 8.674 -0.237 RESID 11 (I): HA 4.132 4.132 3.703 0.429 RESID 11 (I): H 8.348 8.348 8.223 0.125 RESID 12 (I): HA 4.655 4.655 4.210 0.445 RESID 12 (I): H 8.123 8.123 7.723 0.400 RESID 13 (N): HA 3.714 3.714 4.789 -1.075 RESID 13 (N): H 9.607 9.607 8.032 1.575 RESID 14 (Q): HA 4.534 4.534 4.718 -0.184 RESID 14 (Q): H 8.644 8.644 8.486 0.158 RESID 15 (C): HA 4.877 4.877 4.376 0.501 RESID 15 (C): H 8.744 8.744 8.527 0.217 RESID 16 (C): HA 4.621 4.621 4.168 0.453 RESID 16 (C): H 10.077 10.077 8.675 1.402 RESID 17 (D): HA 5.534 5.534 4.824 0.710 RESID 17 (D): H 8.683 8.683 8.096 0.587 RESID 19 (W): HA 4.740 4.740 4.475 0.265 RESID 19 (W): H 8.781 8.781 7.445 1.336 RESID 20 (L): HA 4.557 4.557 4.792 -0.235 RESID 20 (L): H 8.713 8.713 8.368 0.345 RESID 21 (C): HA 4.097 4.097 5.115 -1.018 RESID 21 (C): H 8.047 8.047 8.935 -0.888 RESID 22 (T): HA 4.434 4.434 4.279 0.155 RESID 22 (T): H 9.382 9.382 8.578 0.804 RESID 23 (P): HA 5.142 5.142 4.676 0.466 RESID 24 (P): HA 3.976 3.976 4.458 -0.482 RESID 25 (I): HA 5.364 5.364 4.234 1.130 RESID 25 (I): H 7.997 7.997 7.969 0.028 RESID 26 (I): HA 4.389 4.389 4.201 0.188 RESID 26 (I): H 7.824 7.824 7.804 0.020 RESID 27 (G): H 7.701 7.701 8.337 -0.636 RESID 28 (F): HA 5.485 5.485 4.869 0.616 RESID 28 (F): H 8.221 8.221 7.849 0.372 RESID 29 (C): HA 4.845 4.845 4.436 0.409 RESID 29 (C): H 8.885 8.885 8.318 0.567 N HA C CA CB H RESID 3 (A): ----- 0.816 ----- ----- ----- 0.267 RESID 4 (H): ----- -0.307 ----- ----- ----- 0.366 RESID 5 (Y): ----- 0.916 ----- ----- ----- -0.360 RESID 6 (G): ----- ----- ----- ----- ----- 0.801 RESID 7 (K): ----- -0.445 ----- ----- ----- -0.105 RESID 8 (C): ----- 0.276 ----- ----- ----- -0.220 RESID 9 (D): ----- 0.517 ----- ----- ----- 0.858 RESID 10 (G): ----- ----- ----- ----- ----- -0.237 RESID 11 (I): ----- 0.429 ----- ----- ----- 0.125 RESID 12 (I): ----- 0.445 ----- ----- ----- 0.400 RESID 13 (N): ----- -1.075 ----- ----- ----- 1.575 RESID 14 (Q): ----- -0.184 ----- ----- ----- 0.158 RESID 15 (C): ----- 0.501 ----- ----- ----- 0.217 RESID 16 (C): ----- 0.453 ----- ----- ----- 1.402 RESID 17 (D): ----- 0.710 ----- ----- ----- 0.587 RESID 19 (W): ----- 0.265 ----- ----- ----- 1.336 RESID 20 (L): ----- -0.235 ----- ----- ----- 0.345 RESID 21 (C): ----- -1.018 ----- ----- ----- -0.888 RESID 22 (T): ----- 0.155 ----- ----- ----- 0.804 RESID 23 (P): ----- 0.466 ----- ----- ----- ----- RESID 24 (P): ----- -0.482 ----- ----- ----- ----- RESID 25 (I): ----- 1.130 ----- ----- ----- 0.028 RESID 26 (I): ----- 0.188 ----- ----- ----- 0.020 RESID 27 (G): ----- ----- ----- ----- ----- -0.636 RESID 28 (F): ----- 0.616 ----- ----- ----- 0.372 RESID 29 (C): ----- 0.409 ----- ----- ----- 0.567 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.553 ppm Count: 30 Average Difference: -0.215 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 25 Average Difference: -0.350 +/- 0.610 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.847 0.314 RESID 2 (I): H 9.119 9.119 8.209 0.910 RESID 3 (A): HA 4.996 4.996 4.358 0.638 RESID 3 (A): H 8.456 8.456 8.219 0.237 RESID 4 (H): HA 3.941 3.941 4.372 -0.431 RESID 4 (H): H 8.397 8.397 8.716 -0.319 RESID 5 (Y): HA 4.819 4.819 4.223 0.596 RESID 5 (Y): H 7.986 7.986 8.321 -0.335 RESID 6 (G): H 8.644 8.644 7.720 0.924 RESID 7 (K): HA 4.259 4.259 4.582 -0.323 RESID 7 (K): H 8.343 8.343 8.106 0.237 RESID 8 (C): HA 4.849 4.849 4.621 0.228 RESID 8 (C): H 8.496 8.496 8.620 -0.124 RESID 9 (D): HA 5.022 5.022 4.400 0.622 RESID 9 (D): H 8.434 8.434 7.522 0.912 RESID 10 (G): H 8.437 8.437 8.612 -0.175 RESID 11 (I): HA 4.132 4.132 3.677 0.455 RESID 11 (I): H 8.348 8.348 8.188 0.160 RESID 12 (I): HA 4.655 4.655 4.210 0.445 RESID 12 (I): H 8.123 8.123 7.716 0.407 RESID 13 (N): HA 3.714 3.714 4.774 -1.060 RESID 13 (N): H 9.607 9.607 8.003 1.604 RESID 14 (Q): HA 4.534 4.534 4.716 -0.182 RESID 14 (Q): H 8.644 8.644 8.497 0.147 RESID 15 (C): HA 4.877 4.877 4.346 0.531 RESID 15 (C): H 8.744 8.744 8.559 0.185 RESID 16 (C): HA 4.621 4.621 4.118 0.503 RESID 16 (C): H 10.077 10.077 8.582 1.495 RESID 17 (D): HA 5.534 5.534 4.887 0.647 RESID 17 (D): H 8.683 8.683 7.923 0.760 RESID 19 (W): HA 4.740 4.740 4.396 0.344 RESID 19 (W): H 8.781 8.781 7.924 0.857 RESID 20 (L): HA 4.557 4.557 4.755 -0.199 RESID 20 (L): H 8.713 8.713 7.870 0.843 RESID 21 (C): HA 4.097 4.097 5.097 -1.000 RESID 21 (C): H 8.047 8.047 8.822 -0.775 RESID 22 (T): HA 4.434 4.434 4.273 0.161 RESID 22 (T): H 9.382 9.382 8.504 0.878 RESID 23 (P): HA 5.142 5.142 4.690 0.452 RESID 24 (P): HA 3.976 3.976 4.379 -0.403 RESID 25 (I): HA 5.364 5.364 4.208 1.156 RESID 25 (I): H 7.997 7.997 7.557 0.440 RESID 26 (I): HA 4.389 4.389 3.930 0.459 RESID 26 (I): H 7.824 7.824 7.815 0.009 RESID 27 (G): H 7.701 7.701 8.163 -0.462 RESID 28 (F): HA 5.485 5.485 4.924 0.561 RESID 28 (F): H 8.221 8.221 7.615 0.606 RESID 29 (C): HA 4.845 4.845 4.709 0.136 RESID 29 (C): H 8.885 8.885 9.021 -0.136 N HA C CA CB H RESID 3 (A): ----- 0.638 ----- ----- ----- 0.237 RESID 4 (H): ----- -0.431 ----- ----- ----- -0.319 RESID 5 (Y): ----- 0.596 ----- ----- ----- -0.335 RESID 6 (G): ----- ----- ----- ----- ----- 0.924 RESID 7 (K): ----- -0.323 ----- ----- ----- 0.237 RESID 8 (C): ----- 0.228 ----- ----- ----- -0.124 RESID 9 (D): ----- 0.622 ----- ----- ----- 0.912 RESID 10 (G): ----- ----- ----- ----- ----- -0.175 RESID 11 (I): ----- 0.455 ----- ----- ----- 0.160 RESID 12 (I): ----- 0.445 ----- ----- ----- 0.407 RESID 13 (N): ----- -1.060 ----- ----- ----- 1.604 RESID 14 (Q): ----- -0.182 ----- ----- ----- 0.147 RESID 15 (C): ----- 0.531 ----- ----- ----- 0.185 RESID 16 (C): ----- 0.503 ----- ----- ----- 1.495 RESID 17 (D): ----- 0.647 ----- ----- ----- 0.760 RESID 19 (W): ----- 0.344 ----- ----- ----- 0.857 RESID 20 (L): ----- -0.199 ----- ----- ----- 0.843 RESID 21 (C): ----- -1.000 ----- ----- ----- -0.775 RESID 22 (T): ----- 0.161 ----- ----- ----- 0.878 RESID 23 (P): ----- 0.452 ----- ----- ----- ----- RESID 24 (P): ----- -0.403 ----- ----- ----- ----- RESID 25 (I): ----- 1.156 ----- ----- ----- 0.440 RESID 26 (I): ----- 0.459 ----- ----- ----- 0.009 RESID 27 (G): ----- ----- ----- ----- ----- -0.462 RESID 28 (F): ----- 0.561 ----- ----- ----- 0.606 RESID 29 (C): ----- 0.136 ----- ----- ----- -0.136 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.544 ppm Count: 30 Average Difference: -0.217 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 25 Average Difference: -0.371 +/- 0.601 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.762 0.399 RESID 2 (I): H 9.119 9.119 8.287 0.832 RESID 3 (A): HA 4.996 4.996 4.267 0.729 RESID 3 (A): H 8.456 8.456 8.190 0.266 RESID 4 (H): HA 3.941 3.941 4.579 -0.638 RESID 4 (H): H 8.397 8.397 8.371 0.026 RESID 5 (Y): HA 4.819 4.819 4.266 0.553 RESID 5 (Y): H 7.986 7.986 8.528 -0.542 RESID 6 (G): H 8.644 8.644 7.751 0.893 RESID 7 (K): HA 4.259 4.259 4.544 -0.285 RESID 7 (K): H 8.343 8.343 8.218 0.125 RESID 8 (C): HA 4.849 4.849 4.622 0.227 RESID 8 (C): H 8.496 8.496 8.609 -0.113 RESID 9 (D): HA 5.022 5.022 4.406 0.616 RESID 9 (D): H 8.434 8.434 7.549 0.885 RESID 10 (G): H 8.437 8.437 8.607 -0.170 RESID 11 (I): HA 4.132 4.132 3.604 0.528 RESID 11 (I): H 8.348 8.348 8.163 0.185 RESID 12 (I): HA 4.655 4.655 4.154 0.501 RESID 12 (I): H 8.123 8.123 7.836 0.287 RESID 13 (N): HA 3.714 3.714 4.797 -1.083 RESID 13 (N): H 9.607 9.607 7.981 1.626 RESID 14 (Q): HA 4.534 4.534 4.661 -0.127 RESID 14 (Q): H 8.644 8.644 8.568 0.076 RESID 15 (C): HA 4.877 4.877 4.433 0.444 RESID 15 (C): H 8.744 8.744 8.510 0.234 RESID 16 (C): HA 4.621 4.621 4.139 0.482 RESID 16 (C): H 10.077 10.077 8.634 1.443 RESID 17 (D): HA 5.534 5.534 4.805 0.729 RESID 17 (D): H 8.683 8.683 7.910 0.773 RESID 19 (W): HA 4.740 4.740 4.521 0.219 RESID 19 (W): H 8.781 8.781 7.699 1.082 RESID 20 (L): HA 4.557 4.557 4.907 -0.350 RESID 20 (L): H 8.713 8.713 8.163 0.550 RESID 21 (C): HA 4.097 4.097 5.052 -0.955 RESID 21 (C): H 8.047 8.047 9.028 -0.981 RESID 22 (T): HA 4.434 4.434 4.211 0.223 RESID 22 (T): H 9.382 9.382 8.516 0.866 RESID 23 (P): HA 5.142 5.142 4.688 0.454 RESID 24 (P): HA 3.976 3.976 4.422 -0.446 RESID 25 (I): HA 5.364 5.364 4.278 1.086 RESID 25 (I): H 7.997 7.997 7.898 0.099 RESID 26 (I): HA 4.389 4.389 4.166 0.223 RESID 26 (I): H 7.824 7.824 7.864 -0.040 RESID 27 (G): H 7.701 7.701 8.190 -0.489 RESID 28 (F): HA 5.485 5.485 4.903 0.582 RESID 28 (F): H 8.221 8.221 7.632 0.589 RESID 29 (C): HA 4.845 4.845 4.654 0.192 RESID 29 (C): H 8.885 8.885 8.862 0.023 N HA C CA CB H RESID 3 (A): ----- 0.729 ----- ----- ----- 0.266 RESID 4 (H): ----- -0.638 ----- ----- ----- 0.026 RESID 5 (Y): ----- 0.553 ----- ----- ----- -0.542 RESID 6 (G): ----- ----- ----- ----- ----- 0.893 RESID 7 (K): ----- -0.285 ----- ----- ----- 0.125 RESID 8 (C): ----- 0.227 ----- ----- ----- -0.113 RESID 9 (D): ----- 0.616 ----- ----- ----- 0.885 RESID 10 (G): ----- ----- ----- ----- ----- -0.170 RESID 11 (I): ----- 0.528 ----- ----- ----- 0.185 RESID 12 (I): ----- 0.501 ----- ----- ----- 0.287 RESID 13 (N): ----- -1.083 ----- ----- ----- 1.626 RESID 14 (Q): ----- -0.127 ----- ----- ----- 0.076 RESID 15 (C): ----- 0.444 ----- ----- ----- 0.234 RESID 16 (C): ----- 0.482 ----- ----- ----- 1.443 RESID 17 (D): ----- 0.729 ----- ----- ----- 0.773 RESID 19 (W): ----- 0.219 ----- ----- ----- 1.082 RESID 20 (L): ----- -0.350 ----- ----- ----- 0.550 RESID 21 (C): ----- -0.955 ----- ----- ----- -0.981 RESID 22 (T): ----- 0.223 ----- ----- ----- 0.866 RESID 23 (P): ----- 0.454 ----- ----- ----- ----- RESID 24 (P): ----- -0.446 ----- ----- ----- ----- RESID 25 (I): ----- 1.086 ----- ----- ----- 0.099 RESID 26 (I): ----- 0.223 ----- ----- ----- -0.040 RESID 27 (G): ----- ----- ----- ----- ----- -0.489 RESID 28 (F): ----- 0.582 ----- ----- ----- 0.589 RESID 29 (C): ----- 0.192 ----- ----- ----- 0.023 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.549 ppm Count: 30 Average Difference: -0.207 +/- 0.518 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 25 Average Difference: -0.341 +/- 0.615 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): HA 4.161 4.161 3.861 0.300 RESID 2 (I): H 9.119 9.119 8.071 1.048 RESID 3 (A): HA 4.996 4.996 4.213 0.783 RESID 3 (A): H 8.456 8.456 8.197 0.259 RESID 4 (H): HA 3.941 3.941 4.370 -0.429 RESID 4 (H): H 8.397 8.397 8.338 0.059 RESID 5 (Y): HA 4.819 4.819 4.365 0.454 RESID 5 (Y): H 7.986 7.986 8.650 -0.664 RESID 6 (G): H 8.644 8.644 7.672 0.972 RESID 7 (K): HA 4.259 4.259 4.312 -0.053 RESID 7 (K): H 8.343 8.343 8.395 -0.052 RESID 8 (C): HA 4.849 4.849 4.561 0.288 RESID 8 (C): H 8.496 8.496 8.841 -0.345 RESID 9 (D): HA 5.022 5.022 4.404 0.618 RESID 9 (D): H 8.434 8.434 7.518 0.916 RESID 10 (G): H 8.437 8.437 8.543 -0.106 RESID 11 (I): HA 4.132 4.132 3.654 0.478 RESID 11 (I): H 8.348 8.348 8.181 0.167 RESID 12 (I): HA 4.655 4.655 4.320 0.335 RESID 12 (I): H 8.123 8.123 7.737 0.386 RESID 13 (N): HA 3.714 3.714 4.754 -1.040 RESID 13 (N): H 9.607 9.607 7.964 1.643 RESID 14 (Q): HA 4.534 4.534 4.653 -0.119 RESID 14 (Q): H 8.644 8.644 8.561 0.083 RESID 15 (C): HA 4.877 4.877 4.390 0.487 RESID 15 (C): H 8.744 8.744 8.540 0.204 RESID 16 (C): HA 4.621 4.621 4.216 0.405 RESID 16 (C): H 10.077 10.077 8.711 1.366 RESID 17 (D): HA 5.534 5.534 4.812 0.722 RESID 17 (D): H 8.683 8.683 7.614 1.069 RESID 19 (W): HA 4.740 4.740 4.530 0.210 RESID 19 (W): H 8.781 8.781 8.013 0.768 RESID 20 (L): HA 4.557 4.557 4.670 -0.113 RESID 20 (L): H 8.713 8.713 7.831 0.882 RESID 21 (C): HA 4.097 4.097 5.021 -0.924 RESID 21 (C): H 8.047 8.047 8.927 -0.880 RESID 22 (T): HA 4.434 4.434 4.411 0.023 RESID 22 (T): H 9.382 9.382 8.567 0.815 RESID 23 (P): HA 5.142 5.142 4.715 0.427 RESID 24 (P): HA 3.976 3.976 4.453 -0.477 RESID 25 (I): HA 5.364 5.364 4.343 1.021 RESID 25 (I): H 7.997 7.997 7.815 0.182 RESID 26 (I): HA 4.389 4.389 4.015 0.374 RESID 26 (I): H 7.824 7.824 7.786 0.038 RESID 27 (G): H 7.701 7.701 8.271 -0.570 RESID 28 (F): HA 5.485 5.485 4.779 0.706 RESID 28 (F): H 8.221 8.221 7.664 0.557 RESID 29 (C): HA 4.845 4.845 4.708 0.137 RESID 29 (C): H 8.885 8.885 8.626 0.259 N HA C CA CB H RESID 3 (A): ----- 0.783 ----- ----- ----- 0.259 RESID 4 (H): ----- -0.429 ----- ----- ----- 0.059 RESID 5 (Y): ----- 0.454 ----- ----- ----- -0.664 RESID 6 (G): ----- ----- ----- ----- ----- 0.972 RESID 7 (K): ----- -0.053 ----- ----- ----- -0.052 RESID 8 (C): ----- 0.288 ----- ----- ----- -0.345 RESID 9 (D): ----- 0.618 ----- ----- ----- 0.916 RESID 10 (G): ----- ----- ----- ----- ----- -0.106 RESID 11 (I): ----- 0.478 ----- ----- ----- 0.167 RESID 12 (I): ----- 0.335 ----- ----- ----- 0.386 RESID 13 (N): ----- -1.040 ----- ----- ----- 1.643 RESID 14 (Q): ----- -0.119 ----- ----- ----- 0.083 RESID 15 (C): ----- 0.487 ----- ----- ----- 0.204 RESID 16 (C): ----- 0.405 ----- ----- ----- 1.366 RESID 17 (D): ----- 0.722 ----- ----- ----- 1.069 RESID 19 (W): ----- 0.210 ----- ----- ----- 0.768 RESID 20 (L): ----- -0.113 ----- ----- ----- 0.882 RESID 21 (C): ----- -0.924 ----- ----- ----- -0.880 RESID 22 (T): ----- 0.023 ----- ----- ----- 0.815 RESID 23 (P): ----- 0.427 ----- ----- ----- ----- RESID 24 (P): ----- -0.477 ----- ----- ----- ----- RESID 25 (I): ----- 1.021 ----- ----- ----- 0.182 RESID 26 (I): ----- 0.374 ----- ----- ----- 0.038 RESID 27 (G): ----- ----- ----- ----- ----- -0.570 RESID 28 (F): ----- 0.706 ----- ----- ----- 0.557 RESID 29 (C): ----- 0.137 ----- ----- ----- 0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 30 Average Difference: -0.217 +/- 0.486 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.721 ppm Count: 25 Average Difference: -0.362 +/- 0.637 ppm